(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide

C15H16N2O3 — CID 97245182

IUPAC(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESC#CC[C@@H](NC(=O)[C@H]1OCCc2ccccc21)C(N)=O
InChIInChI=1S/C15H16N2O3/c1-2-5-12(14(16)18)17-15(19)13-11-7-4-3-6-10(11)8-9-20-13/h1,3-4,6-7,12-13H,5,8-9H2,(H2,16,18)(H,17,19)/t12-,13+/m1/s1
InChIKeyLUXQCLGENGCXCV-OLZOCXBDSA-N
MW272.30 g/mol
LogP0.29
Rot. Bonds4

About (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide

(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 97245182) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID97245182
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESC#CC[C@@H](NC(=O)[C@H]1OCCc2ccccc21)C(N)=O
InChIInChI=1S/C15H16N2O3/c1-2-5-12(14(16)18)17-15(19)13-11-7-4-3-6-10(11)8-9-20-13/h1,3-4,6-7,12-13H,5,8-9H2,(H2,16,18)(H,17,19)/t12-,13+/m1/s1
InChIKeyLUXQCLGENGCXCV-OLZOCXBDSA-N
XLogP0.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75519831
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide (CID 97245182) is (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide is C#CC[C@@H](NC(=O)[C@H]1OCCc2ccccc21)C(N)=O.
What is the InChIKey of (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is LUXQCLGENGCXCV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-5-12(14(16)18)17-15(19)13-11-7-4-3-6-10(11)8-9-20-13/h1,3-4,6-7,12-13H,5,8-9H2,(H2,16,18)(H,17,19)/t12-,13+/m1/s1.
What are the key properties of (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide?
(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 272.30 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 97245182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).